Introduction to macromolecular refinement.

Dale E Tronrud

doi:10.1107/s090744490402356x

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Introduction to macromolecular refinement.

Dale E Tronrud

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Abstract

The process of refinement is such a large problem in function minimization that even the computers of today cannot perform the calculations to properly fit X-ray diffraction data. Each of the refinement packages currently under development reduces the difficulty of this problem by utilizing a unique combination of targets, assumptions and optimization methods. This review summarizes the basic methods and underlying assumptions in the commonly used refinement packages. This information can guide the selection of a refinement package that is best suited for a particular refinement project.

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Algorithms Bayes Theorem Chemical Phenomena Chemistry, Physical Crystallography, X-Ray Least-Squares Analysis Models, Molecular Molecular Conformation Proteins Software Stereoisomerism Journal Article Research Support, U.S. Gov't, P.H.S.

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Dale E Tronrud. 2004-11-26. Introduction to macromolecular refinement.. https://doi.org/10.1107/s090744490402356x

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